element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF408_227_efgh_aeg Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'y7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.0107', '0.82889069', '0.78273951', '0.87602924', '0.45066568', '0.7056959', '0.81751496', '0.62920578', '0.84263958'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.95389069 0.95389069 0.95389069] [0.24897076 0. 0. ] [0.57566568 0.57566568 0.8306959 ] [0.125 0.46763958 0.78236042] [0. 0. 0. ] [0.90773951 0.90773951 0.90773951] [0.44251496 0.44251496 0.75420578]] spacegroup = 227 cell = [[20.0107, 0, 0], [0, 20.0107, 0], [0, 0, 20.0107]] ========================================= Step Time Energy fmax BFGS: 0 13:16:01 -1438.488652 25.111507 BFGS: 1 13:16:06 -1462.438255 24.719812 BFGS: 2 13:16:10 -1481.503842 24.392073 BFGS: 3 13:16:15 -1500.621144 24.057257 BFGS: 4 13:16:21 -1519.946510 23.717421 BFGS: 5 13:16:26 -1531.988184 23.495360 BFGS: 6 13:16:30 -1542.325273 23.303811 BFGS: 7 13:16:36 -1554.321021 23.093968 BFGS: 8 13:16:41 -1566.227164 22.881416 BFGS: 9 13:16:47 -1577.758501 22.674498 BFGS: 10 13:16:52 -1588.016750 22.489125 BFGS: 11 13:16:58 -1597.543837 22.316301 BFGS: 12 13:17:02 -1606.938715 22.149181 BFGS: 13 13:17:08 -1616.418647 21.975592 BFGS: 14 13:17:13 -1625.592055 21.806021 BFGS: 15 13:17:19 -1634.610639 21.638463 BFGS: 16 13:17:25 -1643.844262 21.467502 BFGS: 17 13:17:30 -1655.799699 21.264447 BFGS: 18 13:17:36 -1667.383905 21.061289 BFGS: 19 13:17:41 -1679.036320 20.860363 BFGS: 20 13:17:47 -1692.074447 20.621187 BFGS: 21 13:17:53 -1705.170707 20.377541 BFGS: 22 13:17:58 -1718.898165 20.111842 BFGS: 23 13:18:04 -1734.077186 19.852300 BFGS: 24 13:18:09 -1749.324195 19.583422 BFGS: 25 13:18:15 -1764.515220 19.315131 BFGS: 26 13:18:20 -1779.544482 19.050117 BFGS: 27 13:18:26 -1794.101932 18.796704 BFGS: 28 13:18:32 -1807.581228 18.562011 BFGS: 29 13:18:37 -1819.449353 18.357359 BFGS: 30 13:18:43 -1833.599257 18.104765 BFGS: 31 13:18:48 -1846.607841 17.872586 BFGS: 32 13:18:53 -1858.844703 17.651821 BFGS: 33 13:18:59 -1870.361964 17.441286 BFGS: 34 13:19:04 -1881.163221 17.243206 BFGS: 35 13:19:10 -1891.276018 17.056065 BFGS: 36 13:19:15 -1900.732303 16.879421 BFGS: 37 13:19:21 -1909.576789 16.712624 BFGS: 38 13:19:26 -1917.863963 16.554861 BFGS: 39 13:19:32 -1925.655158 16.408889 BFGS: 40 13:19:38 -1933.005879 16.266604 BFGS: 41 13:19:43 -1939.985614 16.130325 BFGS: 42 13:19:49 -1946.656306 15.999247 BFGS: 43 13:19:54 -1953.069240 15.876206 BFGS: 44 13:20:00 -1959.274425 15.753078 BFGS: 45 13:20:05 -1965.303917 15.632910 BFGS: 46 13:20:11 -1971.195548 15.515146 BFGS: 47 13:20:16 -1976.977775 15.399300 BFGS: 48 13:20:20 -1982.674829 15.284964 BFGS: 49 13:20:24 -1988.307027 15.171789 BFGS: 50 13:20:29 -1993.891643 15.059477 BFGS: 51 13:20:35 -1999.443503 14.947766 BFGS: 52 13:20:41 -2004.975494 14.836428 BFGS: 53 13:20:46 -2010.498964 14.725258 BFGS: 54 13:20:52 -2016.024045 14.614069 BFGS: 55 13:20:57 -2021.559893 14.502690 BFGS: 56 13:21:03 -2027.114882 14.390964 BFGS: 57 13:21:08 -2032.696742 14.278740 BFGS: 58 13:21:14 -2038.312661 14.165877 BFGS: 59 13:21:20 -2043.969362 14.052241 BFGS: 60 13:21:25 -2049.673144 13.937702 BFGS: 61 13:21:28 -2055.429920 13.822137 BFGS: 62 13:21:31 -2061.245229 13.705427 BFGS: 63 13:21:35 -2067.124247 13.587460 BFGS: 64 13:21:41 -2073.071788 13.468129 BFGS: 65 13:21:45 -2079.092304 13.347330 BFGS: 66 13:21:51 -2085.189883 13.224968 BFGS: 67 13:21:56 -2091.368244 13.100951 BFGS: 68 13:22:02 -2097.630743 12.975197 BFGS: 69 13:22:07 -2103.980372 12.847625 BFGS: 70 13:22:13 -2110.419763 12.718164 BFGS: 71 13:22:19 -2116.951202 12.586748 BFGS: 72 13:22:24 -2123.576629 12.453318 BFGS: 73 13:22:30 -2130.297662 12.317819 BFGS: 74 13:22:35 -2137.115602 12.180203 BFGS: 75 13:22:41 -2144.031455 12.040428 BFGS: 76 13:22:47 -2151.045944 11.898457 BFGS: 77 13:22:52 -2158.159526 11.754259 BFGS: 78 13:22:56 -2165.372412 11.607806 BFGS: 79 13:23:02 -2172.684582 11.459076 BFGS: 80 13:23:07 -2180.095796 11.308051 BFGS: 81 13:23:13 -2187.605618 11.154718 BFGS: 82 13:23:18 -2195.213420 11.089213 BFGS: 83 13:23:24 -2202.918402 11.034066 BFGS: 84 13:23:30 -2210.719601 10.977876 BFGS: 85 13:23:35 -2218.615898 10.920650 BFGS: 86 13:23:41 -2226.606034 10.862396 BFGS: 87 13:23:46 -2234.688613 10.803127 BFGS: 88 13:23:52 -2242.862111 10.742857 BFGS: 89 13:23:57 -2251.124883 10.681602 BFGS: 90 13:24:02 -2259.475164 10.619386 BFGS: 91 13:24:06 -2267.911081 10.556232 BFGS: 92 13:24:12 -2276.430652 10.492171 BFGS: 93 13:24:17 -2285.031790 10.427238 BFGS: 94 13:24:23 -2293.712311 10.361474 BFGS: 95 13:24:28 -2302.469930 10.294924 BFGS: 96 13:24:34 -2311.302272 10.227640 BFGS: 97 13:24:40 -2320.211739 10.167579 BFGS: 98 13:24:45 -2329.167225 10.099656 BFGS: 99 13:24:51 -2338.193713 10.030263 BFGS: 100 13:24:56 -2347.288316 9.960462 BFGS: 101 13:25:02 -2356.447010 9.890373 BFGS: 102 13:25:07 -2365.666098 9.820068 BFGS: 103 13:25:13 -2374.942119 9.749634 BFGS: 104 13:25:18 -2384.271750 9.679168 BFGS: 105 13:25:23 -2393.651739 9.608780 BFGS: 106 13:25:29 -2403.081286 9.538593 BFGS: 107 13:25:35 -2412.557538 9.471636 BFGS: 108 13:25:40 -2422.069774 9.402882 BFGS: 109 13:25:46 -2431.625175 9.339910 BFGS: 110 13:25:51 -2441.210938 9.273075 BFGS: 111 13:25:56 -2450.825281 9.206656 BFGS: 112 13:26:00 -2460.466216 9.141221 BFGS: 113 13:26:04 -2470.131117 9.077029 BFGS: 114 13:26:10 -2479.817233 9.014296 BFGS: 115 13:26:15 -2489.521774 8.953230 BFGS: 116 13:26:21 -2499.247295 8.899373 BFGS: 117 13:26:26 -2508.977720 8.843528 BFGS: 118 13:26:31 -2518.718291 8.788998 BFGS: 119 13:26:37 -2528.466888 8.736762 BFGS: 120 13:26:42 -2538.223428 8.687191 BFGS: 121 13:26:48 -2547.980237 8.642573 BFGS: 122 13:26:54 -2557.734163 8.599448 BFGS: 123 13:26:59 -2567.484939 8.559255 BFGS: 124 13:27:05 -2577.232552 8.522479 BFGS: 125 13:27:10 -2586.968116 8.491746 BFGS: 126 13:27:16 -2596.690489 8.463070 BFGS: 127 13:27:21 -2606.399345 8.437889 BFGS: 128 13:27:26 -2616.092306 8.416679 BFGS: 129 13:27:32 -2625.766392 8.399633 BFGS: 130 13:27:38 -2635.418343 8.386849 BFGS: 131 13:27:43 -2645.044637 8.378370 BFGS: 132 13:27:49 -2654.641432 8.374200 BFGS: 133 13:27:54 -2664.204965 8.374299 BFGS: 134 13:28:00 -2673.730420 8.378623 BFGS: 135 13:28:05 -2683.218415 8.387260 BFGS: 136 13:28:11 -2692.656429 8.399809 BFGS: 137 13:28:16 -2702.037389 8.415960 BFGS: 138 13:28:22 -2711.353812 8.435385 BFGS: 139 13:28:28 -2720.599513 8.457726 BFGS: 140 13:28:33 -2729.758628 8.483782 BFGS: 141 13:28:39 -2738.831624 8.511163 BFGS: 142 13:28:44 -2747.817635 8.540011 BFGS: 143 13:28:50 -2756.709774 8.572339 BFGS: 144 13:28:55 -2765.520229 8.604774 BFGS: 145 13:29:01 -2774.262687 8.638344 BFGS: 146 13:29:07 -2782.953909 8.673763 BFGS: 147 13:29:12 -2791.612373 8.711618 BFGS: 148 13:29:18 -2800.256156 8.752370 BFGS: 149 13:29:23 -2808.901321 8.796296 BFGS: 150 13:29:29 -2817.561397 8.843430 BFGS: 151 13:29:34 -2826.247574 8.893517 BFGS: 152 13:29:40 -2834.968996 8.945984 BFGS: 153 13:29:45 -2843.732888 8.999912 BFGS: 154 13:29:51 -2852.544724 9.053992 BFGS: 155 13:29:57 -2861.408644 9.106474 BFGS: 156 13:30:02 -2870.328183 9.155084 BFGS: 157 13:30:08 -2879.307207 9.196924 BFGS: 158 13:30:13 -2888.350889 9.228311 BFGS: 159 13:30:19 -2897.466539 9.244572 BFGS: 160 13:30:24 -2906.664088 9.239779 BFGS: 161 13:30:30 -2915.955989 9.206415 BFGS: 162 13:30:35 -2925.356252 9.134997 BFGS: 163 13:30:41 -2934.878319 9.013663 BFGS: 164 13:30:47 -2944.531632 8.827692 BFGS: 165 13:30:52 -2954.316919 8.558890 BFGS: 166 13:30:58 -2964.220218 8.184608 BFGS: 167 13:31:03 -2974.206471 7.675963 BFGS: 168 13:31:09 -2984.209133 6.994766 BFGS: 169 13:31:14 -2994.103636 6.087429 BFGS: 170 13:31:20 -3003.686276 5.668003 BFGS: 171 13:31:26 -3012.620954 5.564885 BFGS: 172 13:31:31 -3020.439716 5.376009 BFGS: 173 13:31:37 -3027.027864 5.064897 BFGS: 174 13:31:42 -3032.433594 4.775813 BFGS: 175 13:31:48 -3036.844837 4.358126 BFGS: 176 13:31:53 -3040.133672 4.526708 BFGS: 177 13:31:59 -3050.923758 4.635653 BFGS: 178 13:32:05 -3060.242710 4.489930 BFGS: 179 13:32:10 -3067.784602 4.244064 BFGS: 180 13:32:16 -3073.668875 4.207366 BFGS: 181 13:32:21 -3077.912421 4.808513 BFGS: 182 13:32:27 -3081.145328 4.836386 BFGS: 183 13:32:32 -3084.103469 4.012004 BFGS: 184 13:32:38 -3087.317431 3.524744 BFGS: 185 13:32:44 -3089.587101 3.650672 BFGS: 186 13:32:49 -3090.403112 3.737158 BFGS: 187 13:32:55 -3090.493449 3.745292 BFGS: 188 13:33:00 -3090.578275 3.747961 BFGS: 189 13:33:06 -3090.656179 3.747175 BFGS: 190 13:33:11 -3090.746912 3.745137 BFGS: 191 13:33:17 -3090.797309 3.746375 BFGS: 192 13:33:22 -3090.825735 3.750110 BFGS: 193 13:33:28 -3090.839848 3.753806 BFGS: 194 13:33:33 -3090.852449 3.758084 BFGS: 195 13:33:39 -3090.869223 3.761976 BFGS: 196 13:33:45 -3090.909289 3.766573 BFGS: 197 13:33:50 -3090.971767 3.765561 BFGS: 198 13:33:56 -3091.049810 3.753046 BFGS: 199 13:34:01 -3091.118665 3.732900 BFGS: 200 13:34:07 -3091.187457 3.711622 BFGS: 201 13:34:12 -3091.277298 3.691016 BFGS: 202 13:34:18 -3091.399655 3.674834 BFGS: 203 13:34:23 -3091.512790 3.672815 BFGS: 204 13:34:29 -3091.559352 3.683582 BFGS: 205 13:34:35 -3091.569724 3.691313 BFGS: 206 13:34:40 -3091.574326 3.696369 BFGS: 207 13:34:45 -3091.576300 3.699280 BFGS: 208 13:34:50 -3091.577145 3.701229 BFGS: 209 13:34:55 -3091.577501 3.702052 BFGS: 210 13:35:01 -3091.577757 3.703306 BFGS: 211 13:35:06 -3091.577839 3.703392 BFGS: 212 13:35:12 -3091.583322 3.704452 BFGS: 213 13:35:17 -3091.605754 3.705798 BFGS: 214 13:35:23 -3091.645901 3.704764 BFGS: 215 13:35:28 -3091.727799 3.698565 BFGS: 216 13:35:34 -3091.824371 3.687664 BFGS: 217 13:35:39 -3091.881433 3.678326 BFGS: 218 13:35:45 -3091.893202 3.675201 BFGS: 219 13:35:50 -3091.895052 3.674881 BFGS: 220 13:35:55 -3091.895814 3.674909 BFGS: 221 13:36:01 -3091.896103 3.674994 BFGS: 222 13:36:06 -3091.896195 3.675043 BFGS: 223 13:36:12 -3091.896385 3.675183 BFGS: 224 13:36:17 -3091.896572 3.675278 BFGS: 225 13:36:23 -3091.897386 3.675563 BFGS: 226 13:36:28 -3091.899197 3.675968 BFGS: 227 13:36:34 -3091.904259 3.676682 BFGS: 228 13:36:39 -3091.917194 3.677796 BFGS: 229 13:36:44 -3091.951384 3.679543 BFGS: 230 13:36:50 -3092.040603 3.682121 BFGS: 231 13:36:56 -3092.274589 3.685621 BFGS: 232 13:37:01 -3092.644520 3.687108 BFGS: 233 13:37:07 -3093.039808 3.686048 BFGS: 234 13:37:12 -3093.460813 3.683278 BFGS: 235 13:37:17 -3093.901266 3.679315 BFGS: 236 13:37:23 -3094.356260 3.674489 BFGS: 237 13:37:28 -3094.822366 3.669011 BFGS: 238 13:37:34 -3095.297178 3.663023 BFGS: 239 13:37:39 -3095.778955 3.656620 BFGS: 240 13:37:45 -3096.266400 3.649872 BFGS: 241 13:37:50 -3096.758518 3.642830 BFGS: 242 13:37:56 -3097.254526 3.635532 BFGS: 243 13:38:01 -3097.753790 3.628010 BFGS: 244 13:38:07 -3098.255790 3.620287 BFGS: 245 13:38:12 -3098.760085 3.612383 BFGS: 246 13:38:18 -3099.266301 3.604314 BFGS: 247 13:38:23 -3099.774112 3.596096 BFGS: 248 13:38:29 -3100.283231 3.587740 BFGS: 249 13:38:34 -3100.793404 3.579256 BFGS: 250 13:38:40 -3101.304404 3.570653 BFGS: 251 13:38:45 -3101.816025 3.561941 BFGS: 252 13:38:51 -3102.328082 3.553126 BFGS: 253 13:38:56 -3102.840404 3.544216 BFGS: 254 13:39:02 -3103.352837 3.535215 BFGS: 255 13:39:07 -3103.865239 3.526131 BFGS: 256 13:39:13 -3104.377479 3.516967 BFGS: 257 13:39:18 -3104.889439 3.507730 BFGS: 258 13:39:24 -3105.401008 3.498422 BFGS: 259 13:39:29 -3105.912086 3.489048 BFGS: 260 13:39:35 -3106.422578 3.479612 BFGS: 261 13:39:40 -3106.932400 3.470117 BFGS: 262 13:39:46 -3107.441473 3.460567 BFGS: 263 13:39:51 -3107.949723 3.450964 BFGS: 264 13:39:57 -3108.457085 3.441311 BFGS: 265 13:40:02 -3108.963497 3.431611 BFGS: 266 13:40:07 -3109.468903 3.421866 BFGS: 267 13:40:13 -3109.973250 3.412078 BFGS: 268 13:40:19 -3110.476491 3.402250 BFGS: 269 13:40:24 -3110.978581 3.392383 BFGS: 270 13:40:30 -3111.479481 3.382479 BFGS: 271 13:40:35 -3111.979153 3.372541 BFGS: 272 13:40:41 -3112.477563 3.362570 BFGS: 273 13:40:46 -3112.974680 3.352566 BFGS: 274 13:40:51 -3113.470475 3.342533 BFGS: 275 13:40:57 -3113.964921 3.332471 BFGS: 276 13:41:02 -3114.457995 3.322382 BFGS: 277 13:41:08 -3114.949673 3.312267 BFGS: 278 13:41:13 -3115.439935 3.302127 BFGS: 279 13:41:19 -3115.928763 3.291964 BFGS: 280 13:41:24 -3116.416138 3.281778 BFGS: 281 13:41:30 -3116.902046 3.271572 BFGS: 282 13:41:35 -3117.386471 3.261345 BFGS: 283 13:41:41 -3117.869400 3.251099 BFGS: 284 13:41:46 -3118.350821 3.240836 BFGS: 285 13:41:52 -3118.830723 3.230556 BFGS: 286 13:41:57 -3119.309095 3.220260 BFGS: 287 13:42:03 -3119.785928 3.209949 BFGS: 288 13:42:08 -3120.261214 3.199625 BFGS: 289 13:42:14 -3120.734944 3.189289 BFGS: 290 13:42:19 -3121.207113 3.178941 BFGS: 291 13:42:25 -3121.677713 3.168582 BFGS: 292 13:42:30 -3122.146739 3.158214 BFGS: 293 13:42:36 -3122.614186 3.147837 BFGS: 294 13:42:41 -3123.080049 3.137454 BFGS: 295 13:42:47 -3123.544325 3.127064 BFGS: 296 13:42:52 -3124.007010 3.116669 BFGS: 297 13:42:58 -3124.468101 3.106269 BFGS: 298 13:43:03 -3124.927597 3.095867 BFGS: 299 13:43:09 -3125.385494 3.085463 BFGS: 300 13:43:14 -3125.841791 3.075059 BFGS: 301 13:43:20 -3126.296488 3.064655 BFGS: 302 13:43:26 -3126.749584 3.054253 BFGS: 303 13:43:31 -3127.201078 3.043854 BFGS: 304 13:43:37 -3127.650971 3.033459 BFGS: 305 13:43:42 -3128.099263 3.023069 BFGS: 306 13:43:48 -3128.545956 3.012687 BFGS: 307 13:43:53 -3128.991049 3.002312 BFGS: 308 13:43:59 -3129.434547 2.991948 BFGS: 309 13:44:04 -3129.876449 2.981594 BFGS: 310 13:44:10 -3130.316760 2.971253 BFGS: 311 13:44:15 -3130.755481 2.960925 BFGS: 312 13:44:21 -3131.192617 2.950613 BFGS: 313 13:44:26 -3131.628170 2.940318 BFGS: 314 13:44:32 -3132.062144 2.930042 BFGS: 315 13:44:38 -3132.494545 2.919786 BFGS: 316 13:44:43 -3132.925377 2.909552 BFGS: 317 13:44:49 -3133.354645 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-5448.390316 22.066852 BFGS: 1875 16:07:10 -5450.198968 22.446434 BFGS: 1876 16:07:13 -5452.049995 22.836253 BFGS: 1877 16:07:17 -5453.946739 23.237065 BFGS: 1878 16:07:20 -5455.892755 23.649277 BFGS: 1879 16:07:23 -5457.891831 24.073093 BFGS: 1880 16:07:27 -5459.947978 24.508564 BFGS: 1881 16:07:30 -5462.065410 24.955570 BFGS: 1882 16:07:34 -5464.248485 25.413788 BFGS: 1883 16:07:37 -5466.501629 25.882642 BFGS: 1884 16:07:41 -5468.829202 26.361235 BFGS: 1885 16:07:44 -5471.235312 26.848262 BFGS: 1886 16:07:48 -5473.723558 27.341918 BFGS: 1887 16:07:51 -5476.296670 27.839780 BFGS: 1888 16:07:55 -5478.956043 28.338679 BFGS: 1889 16:07:58 -5481.701153 28.834567 BFGS: 1890 16:08:02 -5484.528841 29.322372 BFGS: 1891 16:08:05 -5487.432507 29.795879 BFGS: 1892 16:08:09 -5490.401264 30.247635 BFGS: 1893 16:08:12 -5493.419430 30.668930 BFGS: 1894 16:08:15 -5496.465833 31.047790 BFGS: 1895 16:08:19 -5499.519066 31.386588 BFGS: 1896 16:08:22 -5502.546990 31.678086 BFGS: 1897 16:08:26 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-5577.965227 31.631336 BFGS: 1967 16:15:20 -5582.465649 31.816934 BFGS: 1968 16:15:26 -5588.140898 31.944364 BFGS: 1969 16:15:33 -5595.377841 32.001549 BFGS: 1970 16:15:39 -5604.851674 31.956977 BFGS: 1971 16:15:46 -5618.046960 31.748802 BFGS: 1972 16:15:52 -5639.923801 31.156265 BFGS: 1973 16:15:58 -5675.415738 29.557497 BFGS: 1974 16:16:05 -5683.427828 29.268852 BFGS: 1975 16:16:11 -5690.487610 29.016455 BFGS: 1976 16:16:17 -5698.087871 28.719281 BFGS: 1977 16:16:24 -5706.698421 28.380137 BFGS: 1978 16:16:30 -5716.594927 28.076937 BFGS: 1979 16:16:37 -5728.067849 28.080702 BFGS: 1980 16:16:43 -5741.321281 27.981445 BFGS: 1981 16:16:49 -5756.449849 27.704705 BFGS: 1982 16:16:56 -5773.317012 27.151076 BFGS: 1983 16:17:02 -5791.400057 26.206486 BFGS: 1984 16:17:08 -5809.738704 24.777823 BFGS: 1985 16:17:11 -5827.184280 22.843344 BFGS: 1986 16:17:14 -5842.773606 20.727033 BFGS: 1987 16:17:19 -5856.170640 19.242561 BFGS: 1988 16:17:26 -5867.462775 17.760766 BFGS: 1989 16:17:32 -5876.988246 16.280628 BFGS: 1990 16:17:38 -5885.017215 14.783930 BFGS: 1991 16:17:45 -5891.720131 13.207752 BFGS: 1992 16:17:51 -5897.015376 11.439172 BFGS: 1993 16:17:58 -5900.030200 9.154065 BFGS: 1994 16:18:04 -5900.518078 9.079662 BFGS: 1995 16:18:10 -5901.403534 9.141149 BFGS: 1996 16:18:17 -5902.158462 9.220376 BFGS: 1997 16:18:23 -5902.858320 9.307907 BFGS: 1998 16:18:26 -5903.526728 9.389438 BFGS: 1999 16:18:30 -5904.181653 9.468388 BFGS: 2000 16:18:33 -5904.830911 9.590029 BFGS: 2001 16:18:37 -5905.480995 9.772324 BFGS: 2002 16:18:41 -5906.135565 9.948716 BFGS: 2003 16:18:48 -5906.797651 10.119569 BFGS: 2004 16:18:54 -5907.469268 10.285223 BFGS: 2005 16:19:00 -5908.152057 10.445805 BFGS: 2006 16:19:07 -5908.847209 10.601435 BFGS: 2007 16:19:13 -5909.555676 10.752167 BFGS: 2008 16:19:19 -5910.278170 10.898052 BFGS: 2009 16:19:26 -5911.015243 11.039125 BFGS: 2010 16:19:32 -5911.767302 11.175422 BFGS: 2011 16:19:38 -5912.534640 11.306977 BFGS: 2012 16:19:41 -5913.317456 11.433825 BFGS: 2013 16:19:45 -5914.115869 11.556002 BFGS: 2014 16:19:48 -5914.929928 11.673547 BFGS: 2015 16:19:52 -5915.759630 11.786499 BFGS: 2016 16:19:55 -5916.604921 11.894900 BFGS: 2017 16:19:59 -5917.465705 11.998791 BFGS: 2018 16:20:02 -5918.341853 12.098214 BFGS: 2019 16:20:06 -5919.233207 12.193212 BFGS: 2020 16:20:09 -5920.139582 12.283828 BFGS: 2021 16:20:12 -5921.060772 12.370103 BFGS: 2022 16:20:16 -5921.996552 12.452081 BFGS: 2023 16:20:19 -5922.946683 12.529800 BFGS: 2024 16:20:23 -5923.910911 12.603303 BFGS: 2025 16:20:26 -5924.888971 12.672629 BFGS: 2026 16:20:30 -5925.880585 12.737817 BFGS: 2027 16:20:33 -5926.885471 12.798903 BFGS: 2028 16:20:37 -5927.903334 12.855927 BFGS: 2029 16:20:40 -5928.933875 12.908922 BFGS: 2030 16:20:44 -5929.976788 12.957926 BFGS: 2031 16:20:47 -5931.031761 13.002971 BFGS: 2032 16:20:50 -5932.098476 13.044092 BFGS: 2033 16:20:54 -5933.176610 13.081320 BFGS: 2034 16:20:57 -5934.265836 13.114688 BFGS: 2035 16:21:01 -5935.366372 13.144227 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16:22:25 -5964.045912 12.779612 BFGS: 2060 16:22:29 -5965.295866 12.722289 BFGS: 2061 16:22:32 -5966.546736 12.661784 BFGS: 2062 16:22:35 -5967.798108 12.598119 BFGS: 2063 16:22:38 -5969.049567 12.531314 BFGS: 2064 16:22:42 -5970.300701 12.461387 BFGS: 2065 16:22:45 -5971.551092 12.388358 BFGS: 2066 16:22:48 -5972.800325 12.312245 BFGS: 2067 16:22:51 -5974.047983 12.233066 BFGS: 2068 16:22:54 -5975.293650 12.150837 BFGS: 2069 16:22:58 -5976.536909 12.065574 BFGS: 2070 16:23:01 -5977.777343 11.977294 BFGS: 2071 16:23:04 -5979.014535 11.886011 BFGS: 2072 16:23:07 -5980.248068 11.791739 BFGS: 2073 16:23:10 -5981.477525 11.694491 BFGS: 2074 16:23:13 -5982.702491 11.594279 BFGS: 2075 16:23:17 -5983.922548 11.491115 BFGS: 2076 16:23:20 -5985.137282 11.385010 BFGS: 2077 16:23:23 -5986.346277 11.275973 BFGS: 2078 16:23:28 -5987.549118 11.164013 BFGS: 2079 16:23:33 -5988.745391 11.049136 BFGS: 2080 16:23:37 -5989.934681 10.931351 BFGS: 2081 16:23:40 -5991.116588 10.810661 BFGS: 2082 16:23:43 -5992.286985 10.687145 BFGS: 2083 16:23:46 -5993.450981 10.560755 BFGS: 2084 16:23:50 -5994.602759 10.430859 BFGS: 2085 16:23:53 -5995.747497 10.299480 BFGS: 2086 16:23:56 -5996.883031 10.166038 BFGS: 2087 16:23:59 -5998.008199 10.028882 BFGS: 2088 16:24:02 -5999.121847 9.889648 BFGS: 2089 16:24:06 -6000.225781 9.747305 BFGS: 2090 16:24:09 -6001.319280 9.602100 BFGS: 2091 16:24:12 -6002.401771 9.453997 BFGS: 2092 16:24:15 -6003.472752 9.302961 BFGS: 2093 16:24:18 -6004.531759 9.148965 BFGS: 2094 16:24:21 -6005.578671 8.991989 BFGS: 2095 16:24:25 -6006.613942 8.845677 BFGS: 2096 16:24:28 -6007.633396 8.680533 BFGS: 2097 16:24:31 -6008.640953 8.514302 BFGS: 2098 16:24:34 -6009.635293 8.347977 BFGS: 2099 16:24:37 -6010.611421 8.175855 BFGS: 2100 16:24:41 -6011.574246 8.001878 BFGS: 2101 16:24:44 -6012.522003 7.825435 BFGS: 2102 16:24:47 -6013.454531 7.645688 BFGS: 2103 16:24:50 -6014.371264 7.462734 BFGS: 2104 16:24:53 -6015.271855 7.276461 BFGS: 2105 16:24:56 -6016.155894 7.086863 BFGS: 2106 16:25:00 -6017.023005 6.893901 BFGS: 2107 16:25:03 -6017.872811 6.697544 BFGS: 2108 16:25:06 -6018.704944 6.497754 BFGS: 2109 16:25:09 -6019.519046 6.294492 BFGS: 2110 16:25:12 -6020.314773 6.137346 BFGS: 2111 16:25:16 -6021.091794 6.112583 BFGS: 2112 16:25:19 -6021.849796 6.092420 BFGS: 2113 16:25:22 -6022.588481 6.076976 BFGS: 2114 16:25:25 -6023.307578 6.066344 BFGS: 2115 16:25:28 -6024.006836 6.060588 BFGS: 2116 16:25:32 -6024.686031 6.059740 BFGS: 2117 16:25:35 -6025.344971 6.063793 BFGS: 2118 16:25:38 -6025.983495 6.072701 BFGS: 2119 16:25:41 -6026.601480 6.086371 BFGS: 2120 16:25:45 -6027.198841 6.104659 BFGS: 2121 16:25:48 -6027.775539 6.127365 BFGS: 2122 16:25:51 -6028.331579 6.154228 BFGS: 2123 16:25:54 -6028.867016 6.184915 BFGS: 2124 16:25:57 -6029.381961 6.219012 BFGS: 2125 16:26:01 -6029.876581 6.256011 BFGS: 2126 16:26:04 -6030.351103 6.295292 BFGS: 2127 16:26:07 -6030.805824 6.336089 BFGS: 2128 16:26:10 -6031.242062 6.377451 BFGS: 2129 16:26:13 -6031.660170 6.418949 BFGS: 2130 16:26:17 -6032.060040 6.457957 BFGS: 2131 16:26:20 -6032.442851 6.492229 BFGS: 2132 16:26:23 -6032.809719 6.518537 BFGS: 2133 16:26:26 -6033.162851 6.531093 BFGS: 2134 16:26:30 -6033.506889 6.517730 BFGS: 2135 16:26:33 -6033.854709 6.438562 BFGS: 2136 16:26:36 -6034.071953 6.306518 BFGS: 2137 16:26:39 -6034.379728 6.271575 BFGS: 2138 16:26:42 -6034.545339 6.335943 BFGS: 2139 16:26:46 -6034.679909 6.391739 BFGS: 2140 16:26:49 -6034.794140 6.444981 BFGS: 2141 16:26:52 -6034.888741 6.497664 BFGS: 2142 16:26:55 -6034.963589 6.550645 BFGS: 2143 16:26:58 -6035.019551 6.604393 BFGS: 2144 16:27:02 -6035.058158 6.659545 BFGS: 2145 16:27:05 -6035.077413 6.688341 BFGS: 2146 16:27:08 -6035.098206 6.722250 BFGS: 2147 16:27:11 -6035.115353 6.739440 BFGS: 2148 16:27:14 -6035.135283 6.750147 BFGS: 2149 16:27:18 -6035.144359 6.754945 BFGS: 2150 16:27:21 -6035.150309 6.772168 BFGS: 2151 16:27:24 -6035.156840 6.819431 BFGS: 2152 16:27:27 -6035.165937 6.926340 BFGS: 2153 16:27:30 -6035.175093 7.082601 BFGS: 2154 16:27:34 -6035.180281 7.202787 BFGS: 2155 16:27:37 -6035.182326 7.248136 BFGS: 2156 16:27:40 -6035.183369 7.265103 BFGS: 2157 16:27:43 -6035.183934 7.273804 BFGS: 2158 16:27:46 -6035.184243 7.279649 BFGS: 2159 16:27:50 -6035.184426 7.285010 BFGS: 2160 16:27:53 -6035.184511 7.288487 BFGS: 2161 16:27:56 -6035.184553 7.291342 BFGS: 2162 16:27:59 -6035.184569 7.292509 BFGS: 2163 16:28:03 -6035.184579 7.294043 BFGS: 2164 16:28:06 -6035.184583 7.294343 BFGS: 2165 16:28:09 -6035.184615 7.296102 BFGS: 2166 16:28:12 -6035.184675 7.298188 BFGS: 2167 16:28:15 -6035.184855 7.302172 BFGS: 2168 16:28:19 -6035.185303 7.308413 BFGS: 2169 16:28:22 -6035.186498 7.318872 BFGS: 2170 16:28:25 -6035.189602 7.335855 BFGS: 2171 16:28:28 -6035.197742 7.363649 BFGS: 2172 16:28:31 -6035.219001 7.408865 BFGS: 2173 16:28:35 -6035.267656 7.471241 BFGS: 2174 16:28:38 -6035.346284 7.531269 BFGS: 2175 16:28:41 -6035.462384 7.588663 BFGS: 2176 16:28:44 -6035.618336 7.643227 BFGS: 2177 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8.019794 BFGS: 2415 16:50:49 -6228.245635 8.005265 BFGS: 2416 16:50:55 -6229.377987 7.990583 BFGS: 2417 16:51:02 -6230.513094 7.975809 BFGS: 2418 16:51:09 -6231.650938 7.961123 BFGS: 2419 16:51:15 -6232.791649 7.946464 BFGS: 2420 16:51:22 -6233.935305 7.931826 BFGS: 2421 16:51:28 -6235.081966 7.917198 BFGS: 2422 16:51:35 -6236.231678 7.902571 BFGS: 2423 16:51:42 -6237.384477 7.887940 BFGS: 2424 16:51:48 -6238.540391 7.873301 BFGS: 2425 16:51:55 -6239.699444 7.858651 BFGS: 2426 16:52:01 -6240.862487 7.836172 BFGS: 2427 16:52:08 -6242.031767 7.821619 BFGS: 2428 16:52:14 -6243.205101 7.806849 BFGS: 2429 16:52:21 -6244.380820 7.794690 BFGS: 2430 16:52:27 -6245.559174 7.813777 BFGS: 2431 16:52:34 -6246.740766 7.837692 BFGS: 2432 16:52:40 -6247.932028 7.854245 BFGS: 2433 16:52:47 -6249.125183 7.872899 BFGS: 2434 16:52:54 -6250.320144 7.891979 BFGS: 2435 16:53:00 -6251.517220 7.911229 BFGS: 2436 16:53:07 -6252.716674 7.930514 BFGS: 2437 16:53:13 -6253.918728 7.949804 BFGS: 2438 16:53:20 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-7468.953097 11.542803 BFGS: 2995 17:40:55 -7470.973060 11.476751 BFGS: 2996 17:41:00 -7472.985218 11.407409 BFGS: 2997 17:41:07 -7474.988033 11.335165 BFGS: 2998 17:41:14 -7476.980131 11.260106 BFGS: 2999 17:41:21 -7478.960153 11.182517 BFGS: 3000 17:41:28 -7480.926859 11.102549 BFGS: 3001 17:41:35 -7482.879059 11.020440 BFGS: 3002 17:41:43 -7484.815661 10.936366 BFGS: 3003 17:41:50 -7486.735638 10.850537 BFGS: 3004 17:41:57 -7488.638052 10.763137 BFGS: 3005 17:42:04 -7490.522035 10.674363 BFGS: 3006 17:42:12 -7492.386799 10.584398 BFGS: 3007 17:42:19 -7494.231623 10.493432 BFGS: 3008 17:42:25 -7496.055856 10.401643 BFGS: 3009 17:42:30 -7497.859156 10.309216 BFGS: 3010 17:42:38 -7499.629645 10.212151 BFGS: 3011 17:42:45 -7501.383703 10.114969 BFGS: 3012 17:42:52 -7503.115096 10.023473 BFGS: 3013 17:42:59 -7504.824781 9.929386 BFGS: 3014 17:43:07 -7506.510832 9.837907 BFGS: 3015 17:43:14 -7508.173877 9.745220 BFGS: 3016 17:43:21 -7509.812769 9.654414 BFGS: 3017 17:43:28 -7511.427731 9.563466 BFGS: 3018 17:43:35 -7513.017944 9.474239 BFGS: 3019 17:43:43 -7514.583367 9.385641 BFGS: 3020 17:43:49 -7516.123314 9.298877 BFGS: 3021 17:43:53 -7517.637548 9.213370 BFGS: 3022 17:43:57 -7519.125399 9.129969 BFGS: 3023 17:44:00 -7520.586466 9.048401 BFGS: 3024 17:44:04 -7522.020085 8.969321 BFGS: 3025 17:44:07 -7523.418432 8.892272 BFGS: 3026 17:44:11 -7524.789638 8.817636 BFGS: 3027 17:44:14 -7526.130262 8.749401 BFGS: 3028 17:44:18 -7527.441637 8.681981 BFGS: 3029 17:44:22 -7528.721886 8.620474 BFGS: 3030 17:44:25 -7529.972129 8.560837 BFGS: 3031 17:44:29 -7531.191557 8.506873 BFGS: 3032 17:44:32 -7532.381860 8.455469 BFGS: 3033 17:44:36 -7533.543551 8.409366 BFGS: 3034 17:44:39 -7534.680068 8.365969 BFGS: 3035 17:44:43 -7535.773284 8.305477 BFGS: 3036 17:44:47 -7536.855772 8.271234 BFGS: 3037 17:44:50 -7537.921829 8.238931 BFGS: 3038 17:44:56 -7538.974794 8.209462 BFGS: 3039 17:45:03 -7540.018106 8.180575 BFGS: 3040 17:45:10 -7541.053822 8.153137 BFGS: 3041 17:45:17 -7542.084246 8.125538 BFGS: 3042 17:45:25 -7543.110497 8.098536 BFGS: 3043 17:45:32 -7544.134918 8.070903 BFGS: 3044 17:45:39 -7545.136777 8.043373 BFGS: 3045 17:45:47 -7546.141276 8.030088 BFGS: 3046 17:45:54 -7547.153025 8.018441 BFGS: 3047 17:46:01 -7548.138642 8.004186 BFGS: 3048 17:46:08 -7549.140293 7.989843 BFGS: 3049 17:46:16 -7550.149649 7.973925 BFGS: 3050 17:46:23 -7551.163568 7.957510 BFGS: 3051 17:46:30 -7552.179628 7.940515 BFGS: 3052 17:46:37 -7553.196786 7.923071 BFGS: 3053 17:46:45 -7554.214331 7.905136 BFGS: 3054 17:46:52 -7555.232546 7.890360 BFGS: 3055 17:46:59 -7556.234742 7.869670 BFGS: 3056 17:47:06 -7557.247966 7.850388 BFGS: 3057 17:47:14 -7558.263833 7.830168 BFGS: 3058 17:47:17 -7559.281745 7.809708 BFGS: 3059 17:47:21 -7560.299726 7.788654 BFGS: 3060 17:47:25 -7561.318390 7.767219 BFGS: 3061 17:47:29 -7562.338364 7.745855 BFGS: 3062 17:47:33 -7563.354276 7.723197 BFGS: 3063 17:47:37 -7564.372403 7.700893 BFGS: 3064 17:47:41 -7565.387974 7.677507 BFGS: 3065 17:47:45 -7566.405794 7.653823 BFGS: 3066 17:47:49 -7567.421962 7.629445 BFGS: 3067 17:47:53 -7568.439969 7.604524 BFGS: 3068 17:47:57 -7569.456690 7.579115 BFGS: 3069 17:48:00 -7570.474797 7.553036 BFGS: 3070 17:48:04 -7571.491854 7.526592 BFGS: 3071 17:48:08 -7572.509906 7.499411 BFGS: 3072 17:48:12 -7573.528351 7.475587 BFGS: 3073 17:48:16 -7574.518754 7.446895 BFGS: 3074 17:48:20 -7575.515230 7.421383 BFGS: 3075 17:48:24 -7576.525659 7.390610 BFGS: 3076 17:48:29 -7577.543480 7.360648 BFGS: 3077 17:48:37 -7578.562578 7.330059 BFGS: 3078 17:48:44 -7579.581705 7.299785 BFGS: 3079 17:48:51 -7580.600308 7.268607 BFGS: 3080 17:48:59 -7581.618721 7.237489 BFGS: 3081 17:49:06 -7582.636783 7.205559 BFGS: 3082 17:49:13 -7583.654773 7.173670 BFGS: 3083 17:49:21 -7584.672469 7.141047 BFGS: 3084 17:49:28 -7585.690256 7.108496 BFGS: 3085 17:49:35 -7586.707776 7.075252 BFGS: 3086 17:49:42 -7587.725661 7.042150 BFGS: 3087 17:49:50 -7588.744089 7.009473 BFGS: 3088 17:49:56 -7589.717748 6.982402 BFGS: 3089 17:50:00 -7590.752711 6.944862 BFGS: 3090 17:50:04 -7591.773962 6.906392 BFGS: 3091 17:50:08 -7592.805560 6.877137 BFGS: 3092 17:50:12 -7593.824019 6.839763 BFGS: 3093 17:50:16 -7594.857398 6.809200 BFGS: 3094 17:50:21 -7595.881352 6.802025 BFGS: 3095 17:50:28 -7596.918835 6.791687 BFGS: 3096 17:50:35 -7597.948658 6.783101 BFGS: 3097 17:50:39 -7598.992757 6.771438 BFGS: 3098 17:50:46 -7600.030005 6.761352 BFGS: 3099 17:50:54 -7601.085092 6.747788 BFGS: 3100 17:51:01 -7602.112183 6.736133 BFGS: 3101 17:51:08 -7603.200763 6.720246 BFGS: 3102 17:51:13 -7604.247806 6.707356 BFGS: 3103 17:51:18 -7605.424501 6.695203 BFGS: 3104 17:51:25 -7606.519778 6.674504 BFGS: 3105 17:51:32 -7607.604531 6.637716 BFGS: 3106 17:51:40 -7608.694986 6.606930 BFGS: 3107 17:51:47 -7609.807575 6.565045 BFGS: 3108 17:51:54 -7610.946672 6.527875 BFGS: 3109 17:52:02 -7612.111624 6.476775 BFGS: 3110 17:52:09 -7613.343064 6.432978 BFGS: 3111 17:52:16 -7614.588058 6.364646 BFGS: 3112 17:52:23 -7616.105673 6.317062 BFGS: 3113 17:52:31 -7617.583577 6.226226 BFGS: 3114 17:52:38 -7619.584429 6.122717 BFGS: 3115 17:52:46 -7622.379415 6.048404 BFGS: 3116 17:52:53 -7635.899271 5.656070 BFGS: 3117 17:52:57 -7647.970079 5.285959 BFGS: 3118 17:53:01 -7660.449503 4.915384 BFGS: 3119 17:53:05 -7667.040660 4.602376 BFGS: 3120 17:53:09 -7672.044447 4.279863 BFGS: 3121 17:53:13 -7677.878217 3.843358 BFGS: 3122 17:53:16 -7682.398899 3.613614 BFGS: 3123 17:53:20 -7689.393376 3.292748 BFGS: 3124 17:53:26 -7692.684179 3.510187 BFGS: 3125 17:53:33 -7701.103254 4.537516 BFGS: 3126 17:53:41 -7702.960177 4.784809 BFGS: 3127 17:53:47 -7705.610789 5.038111 BFGS: 3128 17:53:54 -7708.535588 5.359483 BFGS: 3129 17:54:01 -7711.862264 6.049923 BFGS: 3130 17:54:09 -7713.339007 6.088785 BFGS: 3131 17:54:16 -7714.173311 6.186267 BFGS: 3132 17:54:23 -7714.570445 6.015174 BFGS: 3133 17:54:31 -7715.398616 5.705132 BFGS: 3134 17:54:38 -7716.221104 5.447838 BFGS: 3135 17:54:45 -7716.919368 5.247409 BFGS: 3136 17:54:53 -7717.504808 5.091936 BFGS: 3137 17:54:58 -7717.990873 4.975417 BFGS: 3138 17:55:02 -7718.385742 4.863266 BFGS: 3139 17:55:06 -7718.727790 4.756763 BFGS: 3140 17:55:10 -7719.053923 4.665485 BFGS: 3141 17:55:14 -7719.398268 4.578899 BFGS: 3142 17:55:18 -7719.774802 4.499122 BFGS: 3143 17:55:22 -7720.188075 4.422643 BFGS: 3144 17:55:26 -7720.636010 4.349530 BFGS: 3145 17:55:31 -7721.115314 4.278683 BFGS: 3146 17:55:39 -7721.622057 4.209891 BFGS: 3147 17:55:46 -7722.152727 4.142730 BFGS: 3148 17:55:53 -7722.704122 4.077021 BFGS: 3149 17:56:01 -7723.273473 4.012558 BFGS: 3150 17:56:08 -7723.858325 3.949210 BFGS: 3151 17:56:15 -7724.456514 3.886858 BFGS: 3152 17:56:23 -7725.066089 3.838697 BFGS: 3153 17:56:29 -7725.685284 3.856667 BFGS: 3154 17:56:36 -7726.312474 3.867038 BFGS: 3155 17:56:44 -7726.946153 3.870525 BFGS: 3156 17:56:51 -7727.584918 3.867755 BFGS: 3157 17:56:58 -7728.227452 3.859285 BFGS: 3158 17:57:06 -7728.872516 3.845611 BFGS: 3159 17:57:13 -7729.520071 3.829148 BFGS: 3160 17:57:20 -7730.164281 3.802626 BFGS: 3161 17:57:28 -7730.810319 3.779833 BFGS: 3162 17:57:35 -7731.453590 3.748819 BFGS: 3163 17:57:42 -7732.095029 3.716717 BFGS: 3164 17:57:50 -7732.732870 3.680370 BFGS: 3165 17:57:57 -7733.366805 3.641796 BFGS: 3166 17:58:04 -7733.995852 3.600348 BFGS: 3167 17:58:12 -7734.619456 3.556720 BFGS: 3168 17:58:19 -7735.236925 3.510887 BFGS: 3169 17:58:26 -7735.847716 3.463171 BFGS: 3170 17:58:34 -7736.451288 3.413689 BFGS: 3171 17:58:41 -7737.047170 3.362643 BFGS: 3172 17:58:48 -7737.634926 3.310168 BFGS: 3173 17:58:56 -7738.214165 3.256415 BFGS: 3174 17:59:03 -7738.784535 3.201508 BFGS: 3175 17:59:10 -7739.345720 3.145568 BFGS: 3176 17:59:18 -7739.897438 3.088704 BFGS: 3177 17:59:25 -7740.439439 3.031014 BFGS: 3178 17:59:31 -7740.971501 2.972590 BFGS: 3179 17:59:35 -7741.493428 2.913515 BFGS: 3180 17:59:39 -7742.005048 2.853865 BFGS: 3181 17:59:42 -7742.506212 2.793709 BFGS: 3182 17:59:46 -7742.996791 2.733111 BFGS: 3183 17:59:50 -7743.476674 2.672128 BFGS: 3184 17:59:54 -7743.945765 2.610814 BFGS: 3185 17:59:58 -7744.403986 2.549216 BFGS: 3186 18:00:02 -7744.851269 2.487379 BFGS: 3187 18:00:06 -7745.287907 2.425343 BFGS: 3188 18:00:10 -7745.713359 2.364160 BFGS: 3189 18:00:14 -7746.127612 2.302167 BFGS: 3190 18:00:21 -7746.530906 2.240525 BFGS: 3191 18:00:29 -7746.923163 2.178594 BFGS: 3192 18:00:36 -7747.304433 2.116675 BFGS: 3193 18:00:43 -7747.674681 2.054636 BFGS: 3194 18:00:51 -7748.033913 1.992580 BFGS: 3195 18:00:58 -7748.382123 1.930488 BFGS: 3196 18:01:05 -7748.719317 1.868404 BFGS: 3197 18:01:13 -7749.045502 1.806336 BFGS: 3198 18:01:20 -7749.360694 1.744310 BFGS: 3199 18:01:27 -7749.664910 1.682341 BFGS: 3200 18:01:34 -7749.958542 1.621140 BFGS: 3201 18:01:41 -7750.240394 1.558611 BFGS: 3202 18:01:48 -7750.512202 1.499161 BFGS: 3203 18:01:55 -7750.773089 1.437526 BFGS: 3204 18:02:03 -7751.023381 1.377009 BFGS: 3205 18:02:10 -7751.262896 1.315988 BFGS: 3206 18:02:17 -7751.491748 1.255381 BFGS: 3207 18:02:25 -7751.709912 1.194728 BFGS: 3208 18:02:31 -7751.917448 1.134307 BFGS: 3209 18:02:38 -7752.114375 1.073990 BFGS: 3210 18:02:46 -7752.300739 1.013871 BFGS: 3211 18:02:53 -7752.476575 0.953918 BFGS: 3212 18:03:00 -7752.641927 0.894169 BFGS: 3213 18:03:07 -7752.797201 0.834625 BFGS: 3214 18:03:15 -7752.942199 0.776386 BFGS: 3215 18:03:22 -7753.076605 0.716831 BFGS: 3216 18:03:29 -7753.200776 0.658535 BFGS: 3217 18:03:35 -7753.314680 0.600015 BFGS: 3218 18:03:40 -7753.418408 0.542047 BFGS: 3219 18:03:45 -7753.511989 0.484226 BFGS: 3220 18:03:51 -7753.595486 0.426819 BFGS: 3221 18:03:59 -7753.668946 0.369715 BFGS: 3222 18:04:06 -7753.732428 0.313036 BFGS: 3223 18:04:13 -7753.785988 0.256781 BFGS: 3224 18:04:21 -7753.829690 0.201048 BFGS: 3225 18:04:28 -7753.863601 0.145917 BFGS: 3226 18:04:35 -7753.887796 0.097824 BFGS: 3227 18:04:39 -7753.902367 0.051721 BFGS: 3228 18:04:43 -7753.907444 0.012958 BFGS: 3229 18:04:50 -7753.907470 0.013437 BFGS: 3230 18:04:57 -7753.907499 0.011109 BFGS: 3231 18:05:05 -7753.907528 0.005250 BFGS: 3232 18:05:12 -7753.907537 0.001244 BFGS: 3233 18:05:19 -7753.907538 0.000552 BFGS: 3234 18:05:27 -7753.907539 0.000223 BFGS: 3235 18:05:34 -7753.907539 0.000102 BFGS: 3236 18:05:42 -7753.907539 0.000016 BFGS: 3237 18:05:49 -7753.907539 0.000006 BFGS: 3238 18:05:56 -7753.907539 0.000001 BFGS: 3239 18:06:04 -7753.907539 0.000000 BFGS: 3240 18:06:11 -7753.907539 0.000000 BFGS: 3241 18:06:18 -7753.907539 0.000000 BFGS: 3242 18:06:25 -7753.907539 0.000000 Minimization converged after 3242 steps. Maximum force component: 5.668225103199437e-09 eV/Angstrom Maximum stress component: 7.236345625553972e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.92869654 0.92869654 0.92869654] [0.07130346 0.57130346 0.42869654] [0.57130346 0.42869654 0.07130346] ... [0.33389089 0.33389089 0.44524191] [0.33389089 0.94524191 0.83389089] [0.94524191 0.33389089 0.83389089]] cellpar = Cell([[13.859420936094311, -1.4530440460072878e-31, 1.2550213387452494e-33], [-1.2579260979799427e-32, 13.859420936094311, 5.321146678921569e-18], [-5.462016098705015e-32, 5.32114667892173e-18, 13.859420936094311]]) forces = [[-2.54855543e-10 -2.54855543e-10 -2.54855543e-10] [ 2.54855543e-10 2.54855543e-10 -2.54855543e-10] [ 2.54855543e-10 -2.54855543e-10 2.54855543e-10] ... [-5.66608055e-10 -5.66608055e-10 -6.27554909e-10] [-5.66608055e-10 -6.27554909e-10 -5.66608055e-10] [-6.27554909e-10 -5.66608055e-10 -5.66608055e-10]] stress = [-7.23634563e-11 -7.23634563e-11 -7.23634563e-11 -1.13971972e-28 -2.19032717e-32 7.73093716e-49] energy per atom = -19.004675339518023 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0